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25517-57-1

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Basic Information
CAS No.: 25517-57-1
Name: 7-methyl-1-oxa-3-azaspiro[4.5]dec-2-en-2-amine
Molecular Structure:
Molecular Structure of 25517-57-1 (7-methyl-1-oxa-3-azaspiro[4.5]dec-2-en-2-amine)
Formula: C9H16N2O
Molecular Weight: 168.239
Synonyms: 2-Amino-7-methyl-1-oxa-3-azaspiro[4.5]dec-2-ene;7-Methyl-1-oxa-3-azaspiro[4.5]dec-2-en-2-amine;
Density: 1.26 g/cm3
Boiling Point: 269.1 °C at 760 mmHg
Flash Point: 116.5 °C
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Specification

The 1-Oxa-3-azaspiro[4.5]dec-2-en-2-amine,7-methyl-, with the CAS registry number 25517-57-1, is also known as 2-Amino-7-methyl-1-oxa-3-azaspiro[4.5]dec-2-ene. This chemical's molecular formula is C9H16N2O and molecular weight is 168.24. What's more, its systematic name is 7-Methyl-1-oxa-3-azaspiro[4.5]dec-2-en-2-amine. Its classification code is Drug/Therapeutic Agent.

Physical properties of 1-Oxa-3-azaspiro[4.5]dec-2-en-2-amine,7-methyl- are: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 6.99; (7)ACD/KOC (pH 5.5): 4.87; (8)ACD/KOC (pH 7.4): 105.84; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 24.83 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 45.62 cm3; (15)Molar Volume: 132.8 cm3; (16)Polarizability: 18.08×10-24 cm3; (17)Surface Tension: 45.8 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 116.5 °C; (20)Enthalpy of Vaporization: 50.72 kJ/mol; (21)Boiling Point: 269.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0074 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1CCCC2(C1)CN=C(O2)N
(2)InChI: InChI=1S/C9H16N2O/c1-7-3-2-4-9(5-7)6-11-8(10)12-9/h7H,2-6H2,1H3,(H2,10,11)
(3)InChIKey: YOHHUDLYXSLONW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 10mg/kg (10mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 305, 1970.
mouse LD50 oral 30mg/kg (30mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 305, 1970.